4XLV
 
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5M44
 | | Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under high-salt conditions | | Descriptor: | 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Yarmoluk, S.M, Bdzhola, V.G, Golub, A.G, Balanda, A.O, Prykhod'ko, A.O. | | Deposit date: | 2016-10-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor.
Pharmaceuticals, 10, 2017
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3NV4
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3F2P
 | | Thermolysin inhibition | | Descriptor: | 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Englert, L, Heine, A, Klebe, G. | | Deposit date: | 2008-10-30 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
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3NV3
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7F9A
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L97 | | Descriptor: | 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9C
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Malhotra, N, Manickam, Y, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9D
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9B
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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5T90
 | | Structural mechanisms for alpha-conotoxin selectivity at the human alpha3beta4 nicotinic acetylcholine receptor | | Descriptor: | Acetylcholine-binding protein, LsIA | | Authors: | Abraham, N, Healy, M, Ragnarsson, L, Brust, A, Alewood, P, Lewis, R. | | Deposit date: | 2016-09-08 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural mechanisms for alpha-conotoxin activity at the human alpha 3 beta 4 nicotinic acetylcholine receptor.
Sci Rep, 7, 2017
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7F99
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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3TDA
 | | Competitive replacement of thioridazine by prinomastat in crystals of cytochrome P450 2D6 | | Descriptor: | Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, Prinomastat, ... | | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | | Deposit date: | 2011-08-10 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
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6EOG
 | | Human galectin-3c in complex with a galactose derivative | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3, ... | | Authors: | Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T. | | Deposit date: | 2017-10-09 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
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6OKD
 | | Crystal Structure of human transferrin receptor in complex with a cystine-dense peptide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Finton, K.A.K, Rupert, P.B, Strong, R.K. | | Deposit date: | 2019-04-12 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A TfR-Binding Cystine-Dense Peptide Promotes Blood-Brain Barrier Penetration of Bioactive Molecules.
J.Mol.Biol., 432, 2020
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3NV2
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3AFR
 | | Crystal Structure of VDR-LBD/22S-Butyl-1a,24R-dihydroxyvitamin D3 complex | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol, 13-meric peptide from Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Inaba, Y, Nakabayashi, M, Itoh, T, Ikura, T, Ito, N, Yamamoto, K. | | Deposit date: | 2010-03-10 | | Release date: | 2010-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 22S-Butyl-1alpha,24R-dihydroxyvitamin D(3): Recovery of vitamin D receptor agonistic activity
J.Steroid Biochem.Mol.Biol., 121, 2010
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2ADI
 | | Crystal structure of monoclonal anti-CD4 antibody Q425 in complex with Barium | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BARIUM ION, Q425 Fab Heavy chain, ... | | Authors: | Zhou, T, Hamer, D.H, Hendrickson, W.A, Sattentau, Q.J, Kwong, P.D. | | Deposit date: | 2005-07-20 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Interfacial metal and antibody recognition.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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7F97
 | | Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L97 | | Descriptor: | 1,4-BUTANEDIOL, 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, CHLORIDE ION, ... | | Authors: | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2023-01-04 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | ATP mimetics targeting prolyl-tRNA synthetases as a new avenue for antimalarial drug development
Iscience, 27, 2024
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5TKV
 | | X-RAY CRYSTAL STRUCTURE OF THE "CLOSED" CONFORMATION OF CTP-INHIBITED E. COLI CYTIDINE TRIPHOSPHATE (CTP) SYNTHETASE | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CTP synthase, ... | | Authors: | Baldwin, E.P, Endrizzi, J.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human CTP synthase filament structure reveals the active enzyme conformation.
Nat. Struct. Mol. Biol., 24, 2017
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6X1C
 | | Tubulin-RB3_SLD-TTL in complex with compound 5j | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-18 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
J.Med.Chem., 64, 2021
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6X1F
 | | Tubulin-RB3_SLD-TTL in complex with compound 5m | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-18 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
J.Med.Chem., 64, 2021
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6X1E
 | | Tubulin-RB3_SLD-TTL in complex with compound 5l | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-18 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
J.Med.Chem., 64, 2021
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2ADG
 | | Crystal structure of monoclonal anti-CD4 antibody Q425 | | Descriptor: | Q425 Fab Light chain, Q425 Fab heavy chain | | Authors: | Zhou, T, Hamer, D.H, Hendrickson, W.A, Sattentau, Q.J, Kwong, P.D. | | Deposit date: | 2005-07-20 | | Release date: | 2005-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interfacial metal and antibody recognition.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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3TCH
 | | Crystal structure of E. coli OppA in an open conformation | | Descriptor: | Periplasmic oligopeptide-binding protein | | Authors: | Klepsch, M.M, Kovermann, M, Low, C, Balbach, J, de Gier, J.W, Slotboom, D.J, Berntsson, R.P.-A. | | Deposit date: | 2011-08-09 | | Release date: | 2011-10-12 | | Last modified: | 2012-01-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Escherichia coli peptide binding protein OppA has a preference for positively charged peptides.
J.Mol.Biol., 414, 2011
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6EOL
 | | Human galectin-3c in complex with a galactose derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | | Authors: | Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T. | | Deposit date: | 2017-10-09 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
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